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NCID-ZINC01677632

 MMsINC code: MMs02312622
Type: Neutral
Formula: C6H10BrNO2S
SMILES:   BrC(SCC=C)C(N)C(O)=O
InChI:   InChI=1/C6H10BrNO2S/c1-2-3-11-5(7)4(8)6(9)10/h2,4-5H,1,3,8H2,(H,9,10)/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=42.7488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.121 g/mol  logS: -1.74011  SlogP: 1.4584  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145375  Sterimol/B1: 3.10578  Sterimol/B2: 3.54972  Sterimol/B3: 4.08146
  Sterimol/B4: 4.55608  Sterimol/L: 11.6792 
 
 Surface and Volume Properties
  Accessible surface: 386.387  Positive charged surface: 194.38  Negative charged surface: 192.007  Volume: 178.125
  Hydrophobic surface: 112.825  Hydrophilic surface: 273.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.